(S)-4-Chloro-1-methyl-7-{2-oxo-2-[4-(6-oxo-5,6,8,9-tetrahydro-1,5,7-triaza-benzocyclohepten-7-yl)-piperidin-1-yl]-ethyl}-9-(2,2,2-trifluoro-ethyl)-1,3,6,7,9,10-hexahydro-1,3,9-triaza-cyclohepta[e]indene-2,8-dione

ID: ALA4874157

PubChem CID: 164627356

Max Phase: Preclinical

Molecular Formula: C29H31ClF3N7O4

Molecular Weight: 634.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(=O)[nH]c2c(Cl)cc3c(c21)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N1CCC(N2CCc4ncccc4NC2=O)CC1)C3

Standard InChI:  InChI=1S/C29H31ClF3N7O4/c1-37-25-19-14-39(15-29(31,32)33)26(42)17(11-16(19)12-20(30)24(25)36-27(37)43)13-23(41)38-8-4-18(5-9-38)40-10-6-21-22(35-28(40)44)3-2-7-34-21/h2-3,7,12,17-18H,4-6,8-11,13-15H2,1H3,(H,35,44)(H,36,43)/t17-/m0/s1

Standard InChI Key:  QWPZSNVDWWDYQS-KRWDZBQOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874157

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 634.06

Molecular Weight (Monoisotopic): 633.2078

AlogP: 3.45

#Rotatable Bonds: 4

Polar Surface Area: 123.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.10

CX Basic pKa: 3.78

CX LogP: 1.54

CX LogD: 1.54

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.46

Np Likeness Score: -0.62

References

1. Luo G, Jiang XJ, Chen L, Conway CM, Gulianello M, Kostich W, Keavy D, Signor LJ, Chen P, Davis C, Whiterock VJ, Schartman R, Widmann KA, Macor JE, Dubowchik GM..  (2021)  Calcitonin gene-related peptide (CGRP) receptor antagonists: Heterocyclic modification of a novel azepinone lead.,  43  [PMID:33932522] [10.1016/j.bmcl.2021.128077]

Source

Source(1):

• Scientific Literature